CAS RN: 519170-13-9
OU749
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS519170-13-9
- Purity/Analytical Methods: >99.0%
519170-13-9 / N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
Basic Information
CAS
519170-13-9
Multi CAS
Yes
Molecular Formula
C16H15N3O3S2
Molecular Weight
361.400000
Exact Mass
361.055484
InChI
InChI=1S/C16H15N3O3S2/c1-22-13-9-7-12(8-10-13)11-15-17-18-16(23-15)19-24(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)
InChIKey
QCXWBMZVLJCKHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.96
TPSA
81.18
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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